3-hexanone
ethyl propyl ketone

Sponsors

Name: hexan-3-one
CAS Number: 589-38-8Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg: 209-645-4
FDA UNII: P601A79G79
Nikkaji Web: J43.348I
Beilstein Number: 1738025
MDL: MFCD00009402
CoE Number: 11097
XlogP3-AA: 1.20 (est)
Molecular Weight: 100.16084000
Formula: C6 H12 O
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 281 3-hexanone
Flavis Number: 07.096 (Old)
DG SANTE Food Flavourings: 07.096 hexan-3-one
FEMA Number: 3290 3-hexanone
FDA Mainterm: 3-HEXANONE
 
Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity: 0.81500 25.00 °C.
Refractive Index: 1.40000 @ 20.00 °C.
Melting Point: -55.50 °C. @ 760.00 mm Hg
Boiling Point: 123.00 to 124.00 °C. @ 760.00 mm Hg
Boiling Point: 118.00 °C. @ 745.00 mm Hg
Vapor Pressure: 12.124000 mm/Hg @ 25.00 °C. (est)
Flash Point: 95.00 °F. TCC ( 35.00 °C. )
logP (o/w): 1.487 (est)
Soluble in:
 alcohol
 water, 1.47E+04 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: fruity
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
 sweet fruity waxy rummy grape
Odor Description:
at 10.00 % in dipropylene glycol.
sweet fruity waxy rum grape
 sweet fruity waxy
Odor Description:
Sweet, fruity, waxy and diffusive
Mosciano, Gerard P&F 15, No. 1, 19, (1990)
Flavor Type: fruity
 sweet fruity waxy rummy
Taste Description:
at 30.00 ppm.
Sweet, fruity and waxy with rum notes
Mosciano, Gerard P&F 15, No. 1, 19, (1990)
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Alfrebro
3-HEXANONE NATURAL
Odor: Ethereal, Wine, Grape
Alfrebro
3-HEXANONE NATURAL
Odor: Ethereal, Wine, Grape
Beijing Lys Chemicals
3-Hexanone
EMD Millipore
For experimental / research use only.
3-Hexanone
Nagar Haveli Perfumes & Aromatics
Ethyl Propyl Ketone
Natural
Odor: Sweet, fruity, waxy and diffusive
Parchem
3-hexanone
Penta International
3-HEXANONE, Kosher
Penta International
3-HEXANONE, NATURAL, Kosher
Sigma-Aldrich
3-Hexanone, ≥97%
Odor: grape; earthy; ethereal; wine-like
Certified Food Grade Products
Synerzine
3-Hexanone
TCI AMERICA
For experimental / research use only.
3-Hexanone >98.0%(GC)
Tengzhou Xiang Yuan Aroma Chemicals
3-Hexanone
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 2727 mg/kg
(Carpenter et al., 1974)

oral-rat LD50 3360 uL/kg
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

Dermal Toxicity:
skin-rabbit LD50 3170 mg/kg
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

subcutaneous-guinea pig LDLo 700 mg/kg
PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)
"Studien uber die Pharmakologie des Pinakolins und einiger seiner Derivate mit besonderer Berucksichtigung der Kreislaufwirkung, Dissertation," Bang, L., Pharmakologischen Abteilung des Karolinischen Instituts, Stockholm, Sweden, 1934Vol. -, Pg. -, 1934.

Inhalation Toxicity:
inhalation-rat LCLo 4000 ppm/4H
Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

 
Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-hexanone usage levels up to:
  0.8000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.37 (μg/capita/day)
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 5
 average usual ppmaverage maximum ppm
baked goods: -20.00000
beverages(nonalcoholic): -20.00000
beverages(alcoholic): --
breakfast cereal: -20.00000
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -20.00000
granulated sugar: --
gravies: -20.00000
hard candy: -20.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -20.00000
milk products: -20.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -20.00000
sugar substitutes: --
sweet sauces: --
 
Safety References:
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf
Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5
View page or View pdf
EPI System: View
Env. Mutagen Info. Center: Search
EPA Substance Registry Services (TSCA): 589-38-8
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 11509
National Institute of Allergy and Infectious Diseases: Data
WISER: UN 1224
WGK Germany: 3
 hexan-3-one
Chemidplus: 0000589388
RTECS: MP1575000 for cas# 589-38-8
 
References:
 hexan-3-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 589-38-8
Pubchem (cid): 11509
Pubchem (sid): 134976542
Flavornet: 589-38-8
Pherobase: View
 
Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
CHEMBL: View
KEGG (GenomeNet): C02948
HMDB (The Human Metabolome Database): HMDB00753
FooDB: FDB008080
Export Tariff Code: 2914.19.0000
Haz-Map: View
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
 
Potential Blenders and core components note
For Odor
balsamic
iso
amyl pyruvate
FL/FR
caramellic
ethyl cyclopentenolone
FL/FR
ethereal
decyl propionate
FL/FR
ethyl acetate
FL/FR
ethyl pyruvate
FL/FR
1-
hexen-3-ol
FL/FR
(E)-
methyl tiglate
FL/FR
propyl formate
FL/FR
fatty
allyl octanoate
FL/FR
iso
butyl undecylenate
FL/FR
decanoic acid
FL/FR
ethyl undecylenate
FL/FR
fermented
ethyl (E)-2-crotonate
FL/FR
floral
citronellyl butyrate
FL/FR
citronellyl propionate
FL/FR
ethyl hydrocinnamate
FL/FR
gelsone (IFF)
FL/FR
geraniol
FL/FR
(E)-
geranyl acetone
FL/FR
geranyl hexanoate
FL/FR
hexyl 2-furoate
FL/FR
jasmin absolute egypt (from concrete)
FL/FR
linalyl propionate
FL/FR
methyl citronellate
FL/FR
octyl acetate
FL/FR
fruity
allyl 10-undecenoate
FL/FR
allyl cyclohexyl propionate
FL/FR
allyl heptanoate
FL/FR
allyl hexanoate
FL/FR
iso
amyl isobutyrate
FL/FR
iso
amyl octanoate
FL/FR
3-
benzyl-4-heptanone
FL/FR
berry pentadienoate
FL/FR
iso
butyl butyrate
FL/FR
butyl formate
FL/FR
citronellyl isobutyrate
FL/FR
cyclohexanone diethyl acetal
FL/FR
decyl butyrate
FL/FR
ethyl (E)-2-decenoate
FL/FR
ethyl heptanoate
FL/FR
ethyl hexanoate
FL/FR
ethyl propionate
FL/FR
fruity carboxylate
FR
(Z)-3-
hexen-1-yl 2-methyl-2-pentenoate
FR
methyl (E,Z)-2,4-decadienoate
FL/FR
methyl propionate
FL/FR
(E)-2-
nonen-1-yl acetate
FL/FR
octyl butyrate
FL/FR
2-
phenyl propyl butyrate
FL/FR
prenyl formate
FL/FR
propyl heptanoate
FL/FR
tetrahydrofurfuryl acetate
FL/FR
2-
undecanone
FL/FR
green
ethyl (E)-4-decenoate
FL/FR
heptyl acetate
FL/FR
(E)-2-
hexen-1-yl acetate
FL/FR
(E)-2-
hexen-1-yl formate
FL/FR
(Z)-3-
hexen-1-yl hexanoate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
(E)-2-
hexen-1-yl phenyl acetate
FL/FR
(Z)-3-
hexen-1-yl propionate
FL/FR
hexyl 2-methyl butyrate
FL/FR
hexyl phenyl acetate
FL/FR
(E)-2-
octen-1-yl acetate
FL/FR
3-
octyl formate
FL/FR
(E)-2-
pentenal
FL/FR
phenoxyethyl isobutyrate
FL/FR
herbal
butyl levulinate
FL/FR
honey
allyl phenyl acetate
FL/FR
jammy
ethyl 2-methyl-2-pentenoate
FR
musk
iso
ambrettolide
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
waxy
allyl nonanoate
FL/FR
3-
decanone
FL/FR
(Z)-4-
decen-1-ol
FL/FR
dihydrocitronellyl acetate
FL/FR
ethyl decanoate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
ethyl palmitate
FL/FR
heptyl octanoate
FL/FR
methyl butyl phenyl acetate
FL/FR
methyl octanoate
FL/FR
methyl undecanoate
FR
nonyl acetate
FL/FR
(E)-2-
octen-1-yl butyrate
FL/FR
octyl 2-methyl butyrate
FL/FR
octyl isobutyrate
FL/FR
phytyl acetate
FL/FR
propyl decanoate
FL/FR
(E)-2-
tridecen-1-yl acetate
FL/FR
For Flavor
No flavor group found for these
allyl 10-undecenoate
FL/FR
iso
amyl pyruvate
FL/FR
butyl formate
FL/FR
iso
butyl undecylenate
FL/FR
cyclohexanone diethyl acetal
FL/FR
3-
decanone
FL/FR
(Z)-4-
decen-1-ol
FL/FR
decyl propionate
FL/FR
dihydrocitronellyl acetate
FL/FR
ethyl hydrocinnamate
FL/FR
(E)-2-
hexen-1-yl phenyl acetate
FL/FR
methyl (E,Z)-2,4-decadienoate
FL/FR
4-
methyl pentyl 4-methyl valerate
FL
(E)-
methyl tiglate
FL/FR
(E)-2-
octen-1-yl butyrate
FL/FR
phytyl acetate
FL/FR
prenyl formate
FL/FR
propyl decanoate
FL/FR
(E)-2-
tridecen-1-yl acetate
FL/FR
brown
brown
tetrahydrofurfuryl acetate
FL/FR
caramellic
pyruvaldehyde
FL
coconut
(R)-
massoia lactone
FL
creamy
octyl isobutyrate
FL/FR
earthy
1-
hexen-3-yl acetate
FL
ethereal
ethyl acetate
FL/FR
fatty
allyl octanoate
FL/FR
ethyl (E)-4-decenoate
FL/FR
ethyl undecylenate
FL/FR
floral
citronellyl propionate
FL/FR
geraniol
FL/FR
(E)-
geranyl acetone
FL/FR
jasmin absolute egypt (from concrete)
FL/FR
methyl citronellate
FL/FR
fruity
allyl cyclohexyl propionate
FL/FR
allyl heptanoate
FL/FR
allyl hexanoate
FL/FR
iso
amyl isobutyrate
FL/FR
iso
amyl octanoate
FL/FR
3-
benzyl-4-heptanone
FL/FR
berry pentadienoate
FL/FR
iso
butyl butyrate
FL/FR
citronellyl butyrate
FL/FR
citronellyl isobutyrate
FL/FR
decyl butyrate
FL/FR
ethyl (E)-2-decenoate
FL/FR
ethyl heptanoate
FL/FR
ethyl hexanoate
FL/FR
ethyl propionate
FL/FR
geranyl hexanoate
FL/FR
hexyl phenyl acetate
FL/FR
methyl propionate
FL/FR
propyl formate
FL/FR
green
gelsone (IFF)
FL/FR
heptyl acetate
FL/FR
(E)-2-
hexen-1-yl acetate
FL/FR
(Z)-3-
hexen-1-yl hexanoate
FL/FR
(Z)-3-
hexen-1-yl lactate
FL/FR
(Z)-3-
hexen-1-yl propionate
FL/FR
1-
hexen-3-ol
FL/FR
(E)-3-
hexenoic acid
FL
hexyl 2-furoate
FL/FR
hexyl 2-methyl butyrate
FL/FR
methyl 2-undecynoate
FL
methyl octanoate
FL/FR
(E)-2-
octen-1-yl acetate
FL/FR
(E)-2-
pentenal
FL/FR
phenoxyethyl isobutyrate
FL/FR
herbal
butyl levulinate
FL/FR
linalyl propionate
FL/FR
honey
allyl phenyl acetate
FL/FR
jammy
ethyl cyclopentenolone
FL/FR
leafy
methyl butyl phenyl acetate
FL/FR
musk
iso
ambrettolide
FL/FR
musty
ethyl (E)-2-crotonate
FL/FR
rummy
ethyl pyruvate
FL/FR
(E)-2-
hexen-1-yl formate
FL/FR
soapy
decanoic acid
FL/FR
spicy
2-
phenyl propyl butyrate
FL/FR
vegetable
1-
furfuryl pyrrole
FL/FR
waxy
allyl nonanoate
FL/FR
ethyl decanoate
FL/FR
ethyl nonanoate
FL/FR
ethyl octanoate
FL/FR
ethyl palmitate
FL/FR
furfuryl octanoate
FL
heptyl octanoate
FL/FR
(E)-2-
nonen-1-yl acetate
FL/FR
nonyl acetate
FL/FR
octyl 2-methyl butyrate
FL/FR
octyl acetate
FL/FR
octyl butyrate
FL/FR
3-
octyl formate
FL/FR
propyl heptanoate
FL/FR
2-
undecanone
FL/FR
 
Potential Uses:
 bananaFR
 coffeeFR
 grapeFR
 pineappleFR
 saffronFR
 waxy 
 
Occurrence (nature, food, other): note
 beef boiled beef
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 beer
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 bonito dried bonito
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 bread wheat bread
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 butter
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 cheese parmesan cheese
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 cocoa
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 coffee
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 crab
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 currant black currant fruit
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 filbert roasted filbert
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 lemon balm
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 lime peel oil
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 milk
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 pineapple fruit
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 plumcot fruit
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 potato fried potato
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 rosemary plant
Search Trop Picture
 rum
Search PMC Picture
 
Synonyms:
 ethyl propyl ketone
 hexan-3-one
3-oxohexane
3-hexanone
3-hexanone natural
3-hexanone, natural
 ketone, ethyl propyl
 propyl ethyl ketone
 
 
Notes:
Flavouring ingredient 3-Hexanone is a volatile constituent of urine. (PMID: 5556886); Cyclohexanone (also known as oxocyclohexane, pimelic ketone, ketohexamethylene, cyclohexyl ketone or ketocyclohexane) is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell. Cyclohexanone is slightly soluble in water (5-10 g/100 ml), but miscible with the most common organic solvents.; An industrial solvent which causes nervous system degeneration. MBK is an acronym often used to refer to it.
 
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